1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea

• ChemBase编号: 795013
• 分子式: C16H24F2N4O2
• 平均质量: 342.3841664
• 单一同位素质量: 342.18673247
• SMILES: C(=O)(Nc1ccc(OC(F)F)cc1)NCCCN1CCN(CC1)C
• Canonical SMILES: FC(Oc1ccc(cc1)NC(=O)NCCCN1CCN(CC1)C)F
• InChI: InChI=1S/C16H24F2N4O2/c1-21-9-11-22(12-10-21)8-2-7-19-16(23)20-13-3-5-14(6-4-13)24-15(17)18/h3-6,15H,2,7-12H2,1H3,(H2,19,20,23)
• InChIKey: NDXJWRHRPORAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
• IUPAC传统名: 1-[4-(difluoromethoxy)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
• 别名: N-[4-(difluoromethoxy)phenyl]-N'-[3-(4-methylpiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 14.02707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0705711
• LogD (pH = 7.4): 0.68375105
• Log P: 1.7958975
• 摩尔折射率: 89.9011 cm^3
• 极化性: 33.55637 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.23
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7